(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,6-dimethyloxane;ethane

C24H33ClO2 — CID 143602313

IUPAC(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,6-dimethyloxane;ethane
SMILESCC.CCOc1ccc(Cc2cc([C@H]3C[C@@H](C)C[C@@H](C)O3)ccc2Cl)cc1
InChIInChI=1S/C22H27ClO2.C2H6/c1-4-24-20-8-5-17(6-9-20)13-19-14-18(7-10-21(19)23)22-12-15(2)11-16(3)25-22;1-2/h5-10,14-16,22H,4,11-13H2,1-3H3;1-2H3/t15-,16+,22+;/m0./s1
InChIKeyQPNNPMYYRRUASH-NKCUMAOFSA-N
MW388.98 g/mol
LogP7.23
Rot. Bonds5

About (2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,6-dimethyloxane;ethane

(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,6-dimethyloxane;ethane (PubChem CID 143602313) has the molecular formula C24H33ClO2 and a molecular weight of 388.98 g/mol. Its IUPAC name is (2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,6-dimethyloxane;ethane.

Molecular Properties

Compound Name(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,6-dimethyloxane;ethane
PubChem CID143602313
Molecular FormulaC24H33ClO2
Molecular Weight388.98 g/mol
Exact Mass388.22
IUPAC Name(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,6-dimethyloxane;ethane
SMILESCC.CCOc1ccc(Cc2cc([C@H]3C[C@@H](C)C[C@@H](C)O3)ccc2Cl)cc1
InChIInChI=1S/C22H27ClO2.C2H6/c1-4-24-20-8-5-17(6-9-20)13-19-14-18(7-10-21(19)23)22-12-15(2)11-16(3)25-22;1-2/h5-10,14-16,22H,4,11-13H2,1-3H3;1-2H3/t15-,16+,22+;/m0./s1
InChIKeyQPNNPMYYRRUASH-NKCUMAOFSA-N
XLogP7.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.98
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

acetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol
CID 145480632
(4S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4,6-dimethyloxane;ethene
CID 143898482
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane
CID 143959113
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-one
CID 145042042
(3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-bis(hydroxymethyl)oxane-3,4-diol
CID 138538410
(9aS)-7-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-9-ol
CID 144637106
1-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]piperidin-4-ol
CID 143959171
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134256527
(2S,3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethoxyoxane-3,5-diol
CID 126735493

Frequently Asked Questions

What is the IUPAC name of (2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,6-dimethyloxane;ethane?
The IUPAC name of (2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,6-dimethyloxane;ethane (CID 143602313) is (2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,6-dimethyloxane;ethane.
What is the SMILES notation for (2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,6-dimethyloxane;ethane?
The canonical SMILES for (2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,6-dimethyloxane;ethane is CC.CCOc1ccc(Cc2cc([C@H]3C[C@@H](C)C[C@@H](C)O3)ccc2Cl)cc1.
What is the InChIKey of (2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,6-dimethyloxane;ethane?
The InChIKey is QPNNPMYYRRUASH-NKCUMAOFSA-N. The full InChI is InChI=1S/C22H27ClO2.C2H6/c1-4-24-20-8-5-17(6-9-20)13-19-14-18(7-10-21(19)23)22-12-15(2)11-16(3)25-22;1-2/h5-10,14-16,22H,4,11-13H2,1-3H3;1-2H3/t15-,16+,22+;/m0./s1.
What are the key properties of (2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,6-dimethyloxane;ethane?
(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,6-dimethyloxane;ethane has a molecular weight of 388.98 g/mol, XLogP of 7.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,6-dimethyloxane;ethane is sourced from PubChem (CID 143602313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).